NP-MRD: Showing NP-Card for 3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid (NP0227118)

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Record Information

Version

2.0

Created at

2022-09-06 06:21:08 UTC

Updated at

2022-09-06 06:21:09 UTC

NP-MRD ID

NP0227118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid

Description

3-{5-[(2-Hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-decahydronaphthalen-1-yl}propanoic acid belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid is found in Stypopodium zonale. Based on a literature review very few articles have been published on 3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-decahydronaphthalen-1-yl}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208212D          

 30 32  0  0  0  0            999 V2000
    3.3701   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 17 29  1  0  0  0  0
  9 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    3.6758    4.2797    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    3.2345    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    1.9630    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    1.7310    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.4986    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    0.2480   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -0.5306    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -1.7292   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.3390    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.3923    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6468   -0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0529   -2.0161   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -2.8074    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -4.0919    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.4725    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.5069    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -0.7450   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5841   -1.2431   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    0.6620   -0.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1858    0.5778   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.9389    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    2.7206    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    3.9100    1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    2.3100    2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.4430   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.9387   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.6562   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    0.3439   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.4645   -0.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0816    0.9616    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    5.2234    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    4.0298    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    4.4283    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    2.5294    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -0.6225   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    1.0865   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.0142   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -1.8688   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.0723    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -2.3457    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.2345   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -2.9180   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.3841   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -3.0031   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -4.0952    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -4.8309    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -4.4712   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -3.4066    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -2.1069    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -2.1145    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.8752    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.3709   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -2.1514   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.5059   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    1.0731    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    0.0175    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172    0.0742   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    1.7402    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    2.5104   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    2.9217    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    2.0606   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.3760   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.1839   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.6605   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    0.2026    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.1810    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  5  7  2  0
  7  8  1  0
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  9 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
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 19 20  1  0
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 21 22  1  0
 22 24  1  0
 22 23  2  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  9 30  2  0
 30  3  1  0
 29 11  1  0
 29 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
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 15 48  1  0
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 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
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 21 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  1
 30 66  1  0
M  END


  Mrv1652309062208212D          

 30 32  0  0  0  0            999 V2000
    3.3701   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(O)C(CC2(C)C(C)CCC3(C)C(CCC(O)=O)C(=O)CCC23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-15-12-18(30-5)13-17(23(15)29)14-25(4)16(2)10-11-24(3)19(6-9-22(27)28)20(26)7-8-21(24)25/h12-13,16,19,21,29H,6-11,14H2,1-5H3,(H,27,28)

> <INCHI_KEY>
FRTNTAVODGVORM-UHFFFAOYSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13050995197376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-decahydronaphthalen-1-yl}propanoic acid

> <JCHEM_LOGP>
5.404215600333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.569023555325785

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.587912218411356

> <JCHEM_PKA_STRONGEST_BASIC>
-4.80956992447644

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
116.41499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1H-naphthalen-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.291  -9.136   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.764  -7.689   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.247  -7.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.258  -8.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.741  -8.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.751  -9.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.214  -6.887   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.302  -6.619   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.204  -5.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.721  -5.974   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   29                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   11   17                                                  
CONECT   30    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-decahydronaphthalen-1-yl}propanoate	Generator

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-decahydronaphthalen-1-yl}propanoic acid

Traditional Name

3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1H-naphthalen-1-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(O)C(CC2(C)C(C)CCC3(C)C(CCC(O)=O)C(=O)CCC23)=C1

InChI Identifier

InChI=1S/C25H36O5/c1-15-12-18(30-5)13-17(23(15)29)14-25(4)16(2)10-11-24(3)19(6-9-22(27)28)20(26)7-8-21(24)25/h12-13,16,19,21,29H,6-11,14H2,1-5H3,(H,27,28)

InChI Key

FRTNTAVODGVORM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stypopodium zonale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
4-alkoxyphenol
Carbocyclic fatty acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
O-cresol
Alkyl aryl ether
Toluene
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.4	ChemAxon
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	47.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73837353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid (NP0227118)

MOL for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

3D MOL for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

3D SDF for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

3D-SDF for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

PDB for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

3D PDB for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

SMILES for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

INCHI for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

Structure for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)

3D Structure for NP0227118 (3-{5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-hexahydro-1h-naphthalen-1-yl}propanoic acid)